1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethylidene)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-4H-pyrazole

C16H11F10N3O3S — CID 91359428

About 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethylidene)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-4H-pyrazole

1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethylidene)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-4H-pyrazole (PubChem CID 91359428) has the molecular formula C16H11F10N3O3S and a molecular weight of 515.33 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethylidene)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-4H-pyrazole.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethylidene)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-4H-pyrazole
• PubChem CID: 91359428
• Molecular Formula: C16H11F10N3O3S
• Molecular Weight: 515.33 g/mol
• Exact Mass: 515.04
• IUPAC Name: 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethylidene)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-4H-pyrazole
• SMILES: Cc1cc(F)c(N2N=C(OC(F)(F)C(F)OC(F)(F)F)CC2=CN=O)cc1SCC(F)(F)F
• InChI: InChI=1S/C16H11F10N3O3S/c1-7-2-9(17)10(4-11(7)33-6-14(19,20)21)29-8(5-27-30)3-12(28-29)31-15(22,23)13(18)32-16(24,25)26/h2,4-5,13H,3,6H2,1H3
• InChIKey: JAXXMNBCVBQVDU-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.33
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethylidene)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-4H-pyrazole?

The IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethylidene)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-4H-pyrazole (CID 91359428) is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethylidene)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-4H-pyrazole.

What is the SMILES notation for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethylidene)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-4H-pyrazole?

The canonical SMILES for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethylidene)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-4H-pyrazole is Cc1cc(F)c(N2N=C(OC(F)(F)C(F)OC(F)(F)F)CC2=CN=O)cc1SCC(F)(F)F.

What is the InChIKey of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethylidene)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-4H-pyrazole?

The InChIKey is JAXXMNBCVBQVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F10N3O3S/c1-7-2-9(17)10(4-11(7)33-6-14(19,20)21)29-8(5-27-30)3-12(28-29)31-15(22,23)13(18)32-16(24,25)26/h2,4-5,13H,3,6H2,1H3.

What are the key properties of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethylidene)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-4H-pyrazole?

1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethylidene)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-4H-pyrazole has a molecular weight of 515.33 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-(nitrosomethylidene)-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-4H-pyrazole is sourced from PubChem (CID 91359428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).